3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-[(1R)-1-phenylethyl]urea

• ChemBase编号: 614975
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N[C@@H](c1ccccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N[C@@H](c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)14-25-10-7-11-26-20(15-25)12-19(24-26)13-22-21(27)23-17(3)18-8-5-4-6-9-18/h4-6,8-9,12,16-17H,7,10-11,13-15H2,1-3H3,(H2,22,23,27)/t17-/m1/s1
• InChIKey: ZOQUABCYMZRROO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-[(1R)-1-phenylethyl]urea
• IUPAC传统名: 3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-[(1R)-1-phenylethyl]urea
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-[(1R)-1-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 14.773354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41230306
• LogD (pH = 7.4): 1.3410978
• Log P: 2.4525073
• 摩尔折射率: 120.022 cm^3
• 极化性: 41.882774 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.78
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6